Integral Equation Calculation of Solvent Activation Free Energies for Electron and Proton Transfer Reactions

Abstract

The extended reference interaction site method (RISM) integral equation theory is applied to calculate the solvent activation free energy for the Fe(2+)/Fe(3+) electron transfer and a model proton transfer reaction in water. In the case of the electron transfer, the calculated free energy is found to be within a few percent of an existing computer simulation result. In the case of the proton transfer reaction, the agreement with simulation is not as good, but still reasonable.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Nov 04, 1993
Accession Number
ADA272665

Entities

People

  • Gregory A. Voth
  • Indrani Bhattacharya-kodali

Organizations

  • University of Pennsylvania

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Agreements
  • Charge Transfer
  • Chemistry
  • Computational Science
  • Computer Simulations
  • Computers
  • Electron Transfer
  • Electrons
  • Energy
  • Equations
  • Fluids
  • Free Energy
  • Integral Equations
  • Integrals
  • Molecular Dynamics
  • Quantum Chemistry
  • Simulations

Fields of Study

  • Chemistry

Readers

  • Computational Modeling and Simulation
  • Electrochemical Engineering/ Fuel Cell Technologies

Technology Areas

  • Microelectronics